methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H31F3O7 — CID 144638102

About methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 144638102) has the molecular formula C31H31F3O7 and a molecular weight of 572.58 g/mol. Its IUPAC name is methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 144638102
• Molecular Formula: C31H31F3O7
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.20
• IUPAC Name: methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OC3CCc4c(Oc5cc(F)c(OCCC(C)(C)O)cc5F)ccc(F)c43)ccc21
• InChI: InChI=1S/C31H31F3O7/c1-31(2,36)10-11-38-27-14-23(34)28(15-22(27)33)41-24-9-7-21(32)30-20(24)6-8-25(30)40-18-4-5-19-17(12-29(35)37-3)16-39-26(19)13-18/h4-5,7,9,13-15,17,25,36H,6,8,10-12,16H2,1-3H3
• InChIKey: CTBUDVPQUGXJGW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 144638102) is methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OC3CCc4c(Oc5cc(F)c(OCCC(C)(C)O)cc5F)ccc(F)c43)ccc21.

What is the InChIKey of methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is CTBUDVPQUGXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3O7/c1-31(2,36)10-11-38-27-14-23(34)28(15-22(27)33)41-24-9-7-21(32)30-20(24)6-8-25(30)40-18-4-5-19-17(12-29(35)37-3)16-39-26(19)13-18/h4-5,7,9,13-15,17,25,36H,6,8,10-12,16H2,1-3H3.

What are the key properties of methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 572.58 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[4-[2,5-difluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 144638102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).